Vibrational spectra of cation-exchanged zeolite A. Experimental and molecular dynamics study

Smirnov, Konstantin S.; Maire, Marielle Le; Brémard, Claude; Bougeard, D.

doi:10.1016/0301-0104(94)87020-9

Cited by 44 publications

(48 citation statements)

References 21 publications

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“…The disagreement on the positions of the aluminum lead some authors to develop the average T-site model. [63][64][65] However, because the locations of the cations are determined by the aluminum positions, we explicitly distinguish silicon (T1-T11) from aluminum sites (T12) because all previous authors agree in considering T12 a preferential site for aluminum.…”

Section: Resultsmentioning

confidence: 99%

Simulating the Effect of Nonframework Cations on the Adsorption of Alkanes in MFI-type Zeolites

et al. 2003

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We performed configurational-bias Monte Carlo (CBMC) simulations for the adsorption of methane, ethane, propane, butane, and isobutane in MFI-type zeolites with different concentration and nature of nonframework cations. Additional molecular simulations for a mixture of butane/isobutane in these MFI-type zeolites were carried out. The effect of the contentsdensity and naturesof nonframework cations was systematically analyzed, and our results show that even though all of the MFI-type zeolites are structurally similar, differences in the size and concentration of the nonframework cations lead to differences in their adsorptive properties and selectivity performance. For a given cation, the adsorption of alkanes in MFI increases with decreasing the nonframework cation concentration, and for a given Si/Al ratio, the adsorption of alkanes in MFI increases with decreasing atomic weight of the nonframework cation.

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Section: Resultsmentioning

confidence: 99%

Simulating the Effect of Nonframework Cations on the Adsorption of Alkanes in MFI-type Zeolites

et al. 2003

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“…In previous studies, charges involved in calculations with zeolites and cations have been handled in two different ways. In some works there was no distinction between Si and Al charges, [39][40][41][42][43][44][45][46] whereas other works explicitly include Al in the model and center the charge difference around the Al atoms. 18,47,48 Our aim is to study the influence of aluminum position in the adsorption properties of zeolites and therefore, our model explicitly distinguishes silicon from aluminum.…”

Section: Methodsmentioning

confidence: 99%

The Influence of Non-framework Sodium Cations on the Adsorption of Alkanes in MFI- and MOR-Type Zeolites

2002

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Molecular simulations were performed for the adsorption of methane, ethane, and propane in MFI-and MORtype zeolites with various nonframework sodium and framework aluminum densities. The position of the nonframework sodium cations determined by Monte Carlo simulations is in agreement with positions determined by X-ray diffraction. The position and density of the sodium and aluminum atoms in the zeolite have a large influence on the adsorption of alkanes. The computed adsorption isotherms and Henry coefficients agree well with those obtained experimentally. Finally, we show that Configurational Bias Monte Carlo (CBMC) simulations are able to provide a better understanding of the effect of nonframework sodium on the selective adsorption of binary mixtures of isomers by these structures. Our results show that increasing the nonframework sodium density in MFI-type zeolites increasingly blocks the intersections and thereby increases the selectivity of MFI-type zeolites for adsorbing linear alkanes. By contrast, increasing the nonframework sodium density in MOR-type zeolites increases the number of sites favorable for adsorbing small linear alkanes.

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“…Cationic positions are known only in a few zeolites with low Si/Al ratio (e.g. zeolite Y [9,16,17] or zeolite A [18,19])-with a high content of cations, therefore, in the case the other zeolites, the interpretation of results is difficult. However, based on the obtained results can be determined systematically change the intensity of the bands with increasing concentration of initial solution (Fig.…”

Section: Resultsmentioning

confidence: 99%

Theoretical and experimental study of ion-exchange process on zeolites from 5-1 structural group

2015

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Vibrational spectra of cation-exchanged zeolite A. Experimental and molecular dynamics study

Cited by 44 publications

References 21 publications

Simulating the Effect of Nonframework Cations on the Adsorption of Alkanes in MFI-type Zeolites

Simulating the Effect of Nonframework Cations on the Adsorption of Alkanes in MFI-type Zeolites

The Influence of Non-framework Sodium Cations on the Adsorption of Alkanes in MFI- and MOR-Type Zeolites

Theoretical and experimental study of ion-exchange process on zeolites from 5-1 structural group

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